LAMMPS (15 Jun 2020)
# Demonstrate MLIAP interface to ChemSNAP potential

# Initialize simulation

variable nsteps index 100
variable nrep equal 4
variable a equal 5.83
units           metal

# generate the box and atom positions using a FCC lattice

variable nx equal ${nrep}
variable nx equal 4
variable ny equal ${nrep}
variable ny equal 4
variable nz equal ${nrep}
variable nz equal 4

boundary        p p p

lattice         diamond $a
lattice         diamond 5.83
Lattice spacing in x,y,z = 5.83 5.83 5.83
region          box block 0 ${nx} 0 ${ny} 0 ${nz}
region          box block 0 4 0 ${ny} 0 ${nz}
region          box block 0 4 0 4 0 ${nz}
region          box block 0 4 0 4 0 4
create_box      2 box
Created orthogonal box = (0.0 0.0 0.0) to (23.32 23.32 23.32)
  1 by 1 by 1 MPI processor grid
create_atoms    1 box basis 5 2 basis 6 2 basis 7 2 basis 8 2
Created 512 atoms
  create_atoms CPU = 0.000 seconds

mass 1 114.76
mass 2 30.98

# choose potential

include InP_JCPA2020.mliap
# DATE: 2020-06-01 UNITS: metal CONTRIBUTOR: Mary Alice Cusentino mcusent@sandia.gov CITATION: M.A. Cusentino, M. A. Wood, and A.P. Thompson, "Explicit Multi-element Extension of the Spectral Neighbor Analysis Potential for Chemically Complex Systems", J. Phys. Chem. A, xxxxxx (2020)

# Definition of SNAP+ZBL potential.

variable zblcutinner index 4
variable zblcutouter index 4.2
variable zblz1 index 49
variable zblz2 index 15

# Specify hybrid with SNAP and ZBL

pair_style hybrid/overlay zbl ${zblcutinner} ${zblcutouter} mliap model linear InP_JCPA2020.mliap.model descriptor sna InP_JCPA2020.mliap.descriptor
pair_style hybrid/overlay zbl 4 ${zblcutouter} mliap model linear InP_JCPA2020.mliap.model descriptor sna InP_JCPA2020.mliap.descriptor
pair_style hybrid/overlay zbl 4 4.2 mliap model linear InP_JCPA2020.mliap.model descriptor sna InP_JCPA2020.mliap.descriptor
Reading potential file InP_JCPA2020.mliap.model with DATE: 2020-06-01
Reading potential file InP_JCPA2020.mliap.descriptor with DATE: 2020-06-01
SNAP keyword rcutfac 1.0 
SNAP keyword twojmax 6 
SNAP keyword nelems 2 
SNAP keyword elems In 
SNAP keyword radelems 3.81205 
SNAP keyword welems 1 
SNAP keyword rfac0 0.99363 
SNAP keyword rmin0 0.0 
SNAP keyword bzeroflag 1 
SNAP keyword wselfallflag 1 
SNAP keyword chemflag 1 
SNAP keyword bnormflag 1 
pair_coeff 1 1 zbl ${zblz1} ${zblz1}
pair_coeff 1 1 zbl 49 ${zblz1}
pair_coeff 1 1 zbl 49 49
pair_coeff 1 2 zbl ${zblz1} ${zblz2}
pair_coeff 1 2 zbl 49 ${zblz2}
pair_coeff 1 2 zbl 49 15
pair_coeff 2 2 zbl ${zblz2} ${zblz2}
pair_coeff 2 2 zbl 15 ${zblz2}
pair_coeff 2 2 zbl 15 15
pair_coeff * * mliap   In P


# Setup output

thermo          10
thermo_modify norm yes

# Set up NVE run

timestep 0.5e-3
neighbor 1.0 bin
neigh_modify once no every 1 delay 0 check yes

# Run MD

velocity all create 300.0 4928459 loop geom
fix 1 all nve
run             ${nsteps}
run             100
Neighbor list info ...
  update every 1 steps, delay 0 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.6589
  ghost atom cutoff = 8.6589
  binsize = 4.32945, bins = 6 6 6
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair zbl, perpetual, half/full from (2)
      attributes: half, newton on
      pair build: halffull/newton
      stencil: none
      bin: none
  (2) pair mliap, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.03 | 6.03 | 6.03 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0          300   -3.4805794            0   -3.4418771    1353.5968 
      10    285.84677   -3.4787531            0   -3.4418766    1611.7131 
      20    248.14649   -3.4738884            0   -3.4418756    2312.0308 
      30    198.94136   -3.4675394            0   -3.4418744    3168.1543 
      40    152.74831   -3.4615791            0   -3.4418734    3903.5749 
      50     121.9796   -3.4576091            0   -3.4418728    4387.1254 
      60    113.27555   -3.4564863            0   -3.4418729    4556.3003 
      70    125.68089   -3.4580873            0   -3.4418735    4431.2083 
      80    151.47475   -3.4614159            0   -3.4418745    4107.2369 
      90    179.18708   -3.4649919            0   -3.4418754    3739.5881 
     100    197.50662   -3.4673559            0    -3.441876    3492.7778 
Loop time of 16.748 on 1 procs for 100 steps with 512 atoms

Performance: 0.258 ns/day, 93.045 hours/ns, 5.971 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.746     | 16.746     | 16.746     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.001033   | 0.001033   | 0.001033   |   0.0 |  0.01
Output  | 0.000235   | 0.000235   | 0.000235   |   0.0 |  0.00
Modify  | 0.000688   | 0.000688   | 0.000688   |   0.0 |  0.00
Other   |            | 0.000497   |            |       |  0.00

Nlocal:    512 ave 512 max 512 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    1959 ave 1959 max 1959 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    31232 ave 31232 max 31232 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  62464 ave 62464 max 62464 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62464
Ave neighs/atom = 122
Neighbor list builds = 0
Dangerous builds = 0

Total wall time: 0:00:17
